NKH 477 (Colforsin daropate) - ≥98% , CAS No.138605-00-2

CAS: 138605-00-2 Cat. No.: N274677 Molecular Weight: 546.1 EC Number: 689-002-6 PubChem CID: 444028

GRADE & PURITY ≥98%

Synonyms

NKH 477, >=98% (HPLC), powder | 5-(Acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-6-yl N,N-dimethyl-beta-alaninate--hydrogen chloride (1/1) | Q5144763 | SR-01000597810 | D01697 | C6P4R272GT | UNII-C6

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

NKH 477, >=98% (HPLC), powder | 5-(Acetyloxy)-3-ethenyl-10, 10b-dihydroxy-3, 4a, 7, 7, 10a-pentamethyl-1-oxododecahydro-1H-naphtho[2, 1-b]pyran-6-yl N, N-dimethyl-beta-alaninate--hydrogen chloride (1/1) | Q5144763 | SR-01000597810 | D01697 | C6P4R272GT | UNII-C6

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Water-soluble adenylyl cyclase activator

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)OC(=O)CCN(C)C.Cl
• IUPAC Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate;hydrochloride
• InChIKey: VIRRLEDAYYYTOD-YHEOSNBFSA-N
• INCHI: 1S/C27H43NO8.ClH/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24;/h10,17,20-22,30,33H,1,11-15H2,2-9H3;1H/t17-,20-,21-,22-,24-,25-,26+,27-;/m0./s1
• Isomeric SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)CCN(C)C.Cl
• PubChem CID: 444028
• Molecular Weight: 546.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Naphthopyrans Naphthalenes Dicarboxylic acids and derivatives Oxanes Pyrans Tertiary alcohols Trialkylamines Ketones Amino acids and derivatives Carboxylic acid esters Cyclic alcohols and derivatives Secondary alcohols Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Naphthopyran - Naphthalene - Dicarboxylic acid or derivatives - Oxane - Pyran - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Secondary alcohol - Ketone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Hydrochloride - Alcohol - Amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol, DMSO
• Molecular Weight: 546.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 545.276 Da
• Monoisotopic Mass: 545.276 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 933.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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